Showing structure for FDB112125 (Valylaspartic acid)

7009608
  -OEChem-12282219003D

32 31  0     1  0  0  0  0  0999 V2000
    0.9344    0.3247   -1.7875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2751    2.4481    0.7254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2684    2.8916   -0.2569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4328   -2.1494    1.1897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5071   -2.0552   -0.8812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2607   -0.0752    0.1593 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6876   -1.6594   -1.0807 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9839   -0.0298    0.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0020   -0.9332   -0.0091 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8566   -0.1579   -0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4742    0.6003   -0.2381 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0693   -0.8471    1.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341    1.0674   -0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6975   -0.0177    0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4014    2.0879    0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8508   -1.4952    0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4018    0.4802    1.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5806   -1.6784    0.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5623    0.5069   -1.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7405   -1.3359    0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6793   -0.2031    2.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6227   -1.6202    2.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2711    1.7046    0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2633    0.6522   -0.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8826    1.7164   -0.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2035   -0.4334    1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6183    0.4843    0.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6076    0.1121    1.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0299   -1.0093   -1.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0295   -2.2772   -1.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2486    3.4117    0.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5365   -3.1074    1.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 15  1  0  0  0  0
  2 31  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  1  0  0  0  0
  4 32  1  0  0  0  0
  5 16  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7009608

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
62
46
52
40
65
6
44
12
41
8
48
37
61
26
39
47
60
4
64
56
45
73
29
34
36
69
49
11
35
72
30
57
42
5
28
32
63
58
67
74
53
15
33
23
50
2
38
16
31
18
7
70
9
59
25
17
71
51
54
24
20
68
66
19
43
55
10
3
21
27
13
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 0.57
11 0.36
14 0.06
15 0.66
16 0.66
2 -0.65
26 0.37
29 0.36
3 -0.57
30 0.36
31 0.5
32 0.5
4 -0.65
5 -0.57
6 -0.73
7 -0.99
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 cation
1 7 donor
3 2 3 15 anion
3 4 5 16 anion
3 8 12 13 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
006AF54800000001

> <PUBCHEM_MMFF94_ENERGY>
21.8412

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.94

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 17846212310556252474
12500047 106 18049162172571144236
12553582 1 18196385925075127479
12824470 246 17531515542588330946
13296909 8 18337381656649012684
13693222 15 18409729586160064682
14178342 30 18116430349809177802
14289901 80 18410006629089228634
14787075 74 17900824056939081496
15375462 189 18192156116469135251
15375462 6 18343866610821365798
18219364 16 16772645828759376322
18380122 1 18060706082479497534
20671657 53 17095800018139660542
20715346 28 17916864608706686334
20871998 184 18343869896518943471
21061003 4 17418094351188699417
21069387 34 16805317803799145842
23388829 49 18263365952634882516
23419403 2 17828448643505360053
23532345 11 18335981956777052322
23557571 272 18201729409530139212
23559900 14 18197781007862155574
23598294 1 18411421700089829232
2748010 2 18059017168278990438
3086196 2 18335692836684604579
5902787 121 18191590950418162355
6049 1 17988374650222672886
7097593 13 17972585603266097178
7615 1 17530975661194192300
81228 2 18339092488505397025
88987 49 18263656056221814540

> <PUBCHEM_SHAPE_MULTIPOLES>
289.96
6.65
2.59
1.19
3.15
1.12
-0.12
-2.53
1.96
-2.53
0.16
0.59
-0.34
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
563.299

> <PUBCHEM_SHAPE_VOLUME>
174.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI